CID 503772

Schembl29823491

Structural Information

Molecular Formula
C26H52N8S
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(S2)CN3CCCNCCNCCCNCC3
InChI
InChI=1S/C26H52N8S/c1-7-27-13-15-29-11-3-19-33(21-17-31-9-1)23-25-5-6-26(35-25)24-34-20-4-12-30-16-14-28-8-2-10-32-18-22-34/h5-6,27-32H,1-4,7-24H2
InChIKey
VABFVYHLECCOIA-UHFFFAOYSA-N
Compound name
1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

508.40356 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.41084 200.7
[M+Na]+ 531.39278 194.3
[M-H]- 507.39628 187.1
[M+NH4]+ 526.43738 188.8
[M+K]+ 547.36672 187.7
[M+H-H2O]+ 491.40082 194.3
[M+HCOO]- 553.40176 186.2
[M+CH3COO]- 567.41741 195.6
[M+Na-2H]- 529.37823 189.6
[M]+ 508.40301 171.9
[M]- 508.40411 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe